Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8171
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dc.contributor.authorBafekry, A.-
dc.contributor.authorFaraji, M.-
dc.contributor.authorKarbasizadeh, S.-
dc.contributor.authorKhatibani, A. Bagheri-
dc.contributor.authorZiabari, A. Abdolahzadeh-
dc.contributor.authorGogova, D.-
dc.contributor.authorGhergherehchi, M.-
dc.date.accessioned2022-01-15T12:58:51Z-
dc.date.available2022-01-15T12:58:51Z-
dc.date.issued2021-
dc.identifier.issn1463-9076-
dc.identifier.issn1463-9084-
dc.identifier.urihttps://doi.org/10.1039/d1cp03421a-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/8171-
dc.description.abstractVery recently, the 2D form of BeO monolayer has been successfully fabricated [Hui Zhang et al., ACS Nano, 2021, 15, 2497]. Motivated by these exciting experimental results on 2D layered BeO structures, the effect of atom adsorption, substitutional doping and vacancy defects on the electronic and magnetic properties of a hexagonal BeO monolayer have been systematically investigated employing density functional theory-based first-principles calculations. We found out that BeO monolayer is a semiconductor with an indirect band gap of 5.9 eV. Next, a plethora of atoms (27 in total) were adsorbed on the surface of BeO monolayer to tailor its electronic properties. The bond length, work function, difference in charge and magnetic moment were also calculated for all modifications covering the vacancy defects and substitutional doping. The band gap is also supplied for these changes, showing how these adjustments can provide amazing opportunities in granting a variety of options in band gap engineering and in transforming the BeO monolayer from a semiconductor to a dilute magnetic semiconductor or half-metal in view of different applications. The formation energy of the defects was also computed as an important indicator for the stability of the defected structures, when created in a real experiment. We have theoretically demonstrated several possible approaches to modify the properties of BeO monolayer in a powerful and controllable manner. Thus, we expect to inspire many experimental studies focused on two dimensional BeO growth and property tuning, and exploration for applications in advanced nanoelectronics.en_US
dc.description.sponsorshipNational Research Foundation of Korea (NRF) - Korea government (MSIT) [NRF-2015M2B2A4033123]en_US
dc.description.sponsorshipThis work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123).en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOptical-Propertiesen_US
dc.subjectHydrogen Retentionen_US
dc.subjectHeterostructuresen_US
dc.subjectTransitionen_US
dc.subjectAdsorptionen_US
dc.subjectFielden_US
dc.subjectRes2en_US
dc.titlePoint defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic propertiesen_US
dc.typeArticleen_US
dc.departmentFaculties, Faculty of Engineering, Department of Material Science and Nanotechnology Engineeringen_US
dc.departmentFakülteler, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümütr_TR
dc.identifier.volume23en_US
dc.identifier.issue42en_US
dc.identifier.startpage24301en_US
dc.identifier.endpage24312en_US
dc.authoridFaraji, Mehrdad / 0000-0002-8915-1125-
dc.identifier.wosWOS:000709454200001en_US
dc.identifier.scopus2-s2.0-85118764683en_US
dc.institutionauthorFaraji, Mehrdad-
dc.identifier.pmid34673868en_US
dc.identifier.doi10.1039/d1cp03421a-
dc.authorscopusid57208817264-
dc.authorscopusid57215436031-
dc.authorscopusid57220891244-
dc.authorscopusid57224891848-
dc.authorscopusid57219733976-
dc.authorscopusid6603921476-
dc.authorscopusid35275008800-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ2-
item.fulltextNo Fulltext-
item.grantfulltextnone-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.languageiso639-1en-
item.cerifentitytypePublications-
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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